6-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline

• ChemBase ID: 319069
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: N1(C(=O)c2cc3nccnc3cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H23N5O/c28-22(18-4-6-20-21(10-18)25-9-8-24-20)27-14-17-3-5-19(27)15-26(13-17)12-16-2-1-7-23-11-16/h1-2,4,6-11,17,19H,3,5,12-15H2/t17-,19+/m0/s1
• InChIKey: HXZRTHVDUKPASY-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• Synonyms: 6-{[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6827233
• LogD (pH = 7.4): 1.0292482
• Log P: 1.5210772
• Molar Refractivity: 106.6494 cm^3
• Polarizability: 42.39448 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.26
• LOG S: -2.15
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3